NP-MRD: Showing NP-Card for N-deethylmethyllycaconitine (NP0331489)

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Record Information

Version

2.0

Created at

2023-02-06 16:01:08 UTC

Updated at

2024-09-03 04:15:53 UTC

NP-MRD ID

NP0331489

Natural Product DOI

https://doi.org/10.57994/0445

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-deethylmethyllycaconitine

Description

N-deethylmethyllycaconitine belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. N-deethylmethyllycaconitine was first documented in 2023 (PMID: 36696143). Based on a literature review very few articles have been published on N-deethylmethyllycaconitine.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652302062317012D          

 51 58  0  0  1  0            999 V2000
    4.3962    1.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416    0.9683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9334    0.6915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7958    0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617    1.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674   -0.1245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6637    0.0913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740   -0.5772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7568   -1.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -1.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.6945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3276    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1974    0.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326    0.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4198   -0.9147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5136   -1.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -2.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968    0.5698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2338    1.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    2.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988   -0.3991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2710   -1.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213   -0.4071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3796   -1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287   -2.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632   -2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510   -3.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908   -3.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -4.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -4.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -3.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -3.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990   -2.5565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178   -1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417   -1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451   -1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210   -2.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   -3.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144   -1.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214   -1.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    0.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768    1.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696    1.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    0.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793   -0.0235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6008    0.4310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7011    1.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  6  0  0  0
  3  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 40  2  0  0  0  0
 26 41  2  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
  2 45  1  0  0  0  0
 46 45  1  6  0  0  0
 21 46  1  0  0  0  0
  8 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 23 51  1  0  0  0  0
M  END


  Mrv1652302062317012D          

 51 58  0  0  1  0            999 V2000
    4.3962    1.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416    0.9683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9334    0.6915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7958    0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617    1.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674   -0.1245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6637    0.0913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740   -0.5772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7568   -1.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -1.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.6945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3276    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1974    0.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326    0.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4198   -0.9147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5136   -1.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -2.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968    0.5698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2338    1.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    2.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988   -0.3991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2710   -1.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213   -0.4071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3796   -1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287   -2.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632   -2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510   -3.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908   -3.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -4.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -4.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -3.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -3.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990   -2.5565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178   -1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417   -1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451   -1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210   -2.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   -3.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144   -1.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214   -1.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    0.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768    1.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696    1.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    0.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793   -0.0235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6008    0.4310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7011    1.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  6  0  0  0
  3  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 40  2  0  0  0  0
 26 41  2  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
  2 45  1  0  0  0  0
 46 45  1  6  0  0  0
 21 46  1  0  0  0  0
  8 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331489

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C[C@]2(COC(=O)C3=CC=CC=C3N3C(=O)CC(C)C3=O)CC[C@H](OC)[C@]34C1[C@](O)([C@@H](OC)[C@]23[H])[C@@]1(O)CC(OC)[C@H]2C[C@]4([H])[C@]1([H])[C@H]2OC

> <INCHI_IDENTIFIER>
InChI=1S/C35H46N2O10/c1-17-12-24(38)37(29(17)39)21-9-7-6-8-18(21)30(40)47-16-32-11-10-23(44-3)34-20-13-19-22(43-2)14-33(41,25(20)26(19)45-4)35(42,31(34)36-15-32)28(46-5)27(32)34/h6-9,17,19-20,22-23,25-28,31,36,41-42H,10-16H2,1-5H3/t17?,19-,20-,22?,23+,25-,26+,27-,28+,31?,32+,33-,34+,35-/m1/s1

> <INCHI_KEY>
MGXUHQQWZVYZOY-ZPAPWSEBSA-N

> <FORMULA>
C35H46N2O10

> <MOLECULAR_WEIGHT>
654.757

> <EXACT_MASS>
654.315245689

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
69.46446835721964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,3R,4S,5R,8R,9S,13S,16S,17R,18S)-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

> <JCHEM_LOGP>
-0.2216627506666683

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.994912022024366

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.217511995490392

> <JCHEM_PKA_STRONGEST_BASIC>
9.325495707825949

> <JCHEM_POLAR_SURFACE_AREA>
153.08999999999997

> <JCHEM_REFRACTIVITY>
165.56589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3R,4S,5R,8R,9S,13S,16S,17R,18S)-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-FEB-23         0                                  
HETATM    1  O   UNK     0       8.206   3.332   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.544   1.808   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.209   1.291   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.819   1.439   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.822   2.810   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.086  -0.232   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      10.572   0.170   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       7.978  -1.077   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       7.013  -2.277   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       9.286  -2.288   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.049  -1.296   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.812   0.178   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.435   0.285   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.434   1.507   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.117  -1.707   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.292  -3.377   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.515  -4.454   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.781   1.064   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.170   2.523   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.333   4.456   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.598  -0.745   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       6.106  -2.199   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       3.960  -0.760   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.442  -2.432   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.600  -3.862   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.985  -4.149   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.589  -5.646   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.596  -6.811   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.092  -8.266   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.579  -8.556   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.429  -7.392   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.076  -5.937   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -0.931  -4.772   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -0.582  -3.272   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.900  -2.476   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.064  -3.484   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.564  -3.134   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.466  -4.903   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.554  -6.142   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.587  -1.950   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.413  -3.344   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.809   1.023   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       5.183   2.036   0.000  0.00  0.00           N+0
HETATM   44  H   UNK     0       6.290   3.107   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0       6.339   1.806   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.495  -0.044   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.855   0.805   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.042   2.892   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.452   3.706   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.200  -0.326   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.852   0.741   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18   45                                             
CONECT    3    2    4    5    6                                             
CONECT    4    3   12                                                       
CONECT    5    3                                                            
CONECT    6    3    7    8   15                                             
CONECT    7    6                                                            
CONECT    8    6    9   10   46                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11    4   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   11    6   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    2   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23   46                                             
CONECT   22   21                                                            
CONECT   23   21   24   42   51                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   41                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   33   39                                                  
CONECT   39   38                                                            
CONECT   40   34                                                            
CONECT   41   26                                                            
CONECT   42   23   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    2   46                                                  
CONECT   46   45   21    8   47                                             
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   51                                                       
CONECT   51   50   23                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₆N₂O₁₀

Average Mass

654.7570 Da

Monoisotopic Mass

654.31525 Da

IUPAC Name

[(1S,2R,3R,4S,5R,8R,9S,13S,16S,17R,18S)-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]N1C[C@]2(COC(=O)C3=CC=CC=C3N3C(=O)CC(C)C3=O)CC[C@H](OC)[C@]34C1[C@](O)([C@@H](OC)[C@]23[H])[C@@]1(O)CC(OC)[C@H]2C[C@]4([H])[C@]1([H])[C@H]2OC

InChI Identifier

InChI=1S/C35H46N2O10/c1-17-12-24(38)37(29(17)39)21-9-7-6-8-18(21)30(40)47-16-32-11-10-23(44-3)34-20-13-19-22(43-2)14-33(41,25(20)26(19)45-4)35(42,31(34)36-15-32)28(46-5)27(32)34/h6-9,17,19-20,22-23,25-28,31,36,41-42H,10-16H2,1-5H3/t17?,19-,20-,22?,23+,25-,26+,27-,28+,31?,32+,33-,34+,35-/m1/s1

InChI Key

MGXUHQQWZVYZOY-ZPAPWSEBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	nurfida@126.com	Not Available	Not Available	2024-05-11	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	nurfida@126.com	Not Available	Not Available	2024-05-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	nurfida@126.com	Not Available	Not Available	2024-05-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	nurfida@126.com	Not Available	Not Available	2024-05-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	nurfida@126.com	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	nurfida@126.com	Not Available	Not Available	2024-05-11	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 150.82, CD₃OD, simulated)	Not Available	Not Available	Not Available	2024-05-11	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
shawurense		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Acylaminobenzoic acid or derivatives
1-phenylpyrrolidine
Quinolidine
Benzoate ester
Alkaloid or derivatives
Methoxyaniline
Benzoic acid or derivatives
Benzoyl
Fatty acid ester
Azepane
Fatty acyl
Benzenoid
2-pyrrolidone
Pyrrolidone
Piperidine
Carboxylic acid imide, n-substituted
N-acyl-amine
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Pyrrolidine
Pyrrole
Dicarboximide
Cyclic alcohol
Carboxylic acid imide
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Ether
Secondary aliphatic amine
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.22	ChemAxon
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	9.33	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	153.09 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	165.57 m³·mol⁻¹	ChemAxon
Polarizability	69.46 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for N-deethylmethyllycaconitine (NP0331489)

MOL for NP0331489 (N-deethylmethyllycaconitine)

3D MOL for NP0331489 (N-deethylmethyllycaconitine)

3D SDF for NP0331489 (N-deethylmethyllycaconitine)

3D-SDF for NP0331489 (N-deethylmethyllycaconitine)

PDB for NP0331489 (N-deethylmethyllycaconitine)

3D PDB for NP0331489 (N-deethylmethyllycaconitine)

SMILES for NP0331489 (N-deethylmethyllycaconitine)

INCHI for NP0331489 (N-deethylmethyllycaconitine)

Structure for NP0331489 (N-deethylmethyllycaconitine)

3D Structure for NP0331489 (N-deethylmethyllycaconitine)